USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 251 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.43 K(o=-0.43,f=-3.2!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 11 GLN : amide:sc= -0.159 K(o=-0.16,f=-2.1!) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.553 F(o=-2.2,f=-0.55) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.0326 X(o=-0.033,f=0) USER MOD Single : A 28 MET CE :methyl 153:sc= -1.13 (180deg=-2.33!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc=-0.00636 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.792 15.330 -8.820 1.00 0.00 N ATOM 2 CA ASP A 1 -6.483 14.293 -8.060 1.00 0.00 C ATOM 3 C ASP A 1 -6.604 13.011 -8.877 1.00 0.00 C ATOM 4 O ASP A 1 -7.536 12.852 -9.666 1.00 0.00 O ATOM 5 CB ASP A 1 -7.872 14.779 -7.642 1.00 0.00 C ATOM 6 CG ASP A 1 -8.394 14.051 -6.419 1.00 0.00 C ATOM 7 OD1 ASP A 1 -8.939 12.939 -6.579 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.257 14.593 -5.302 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.721 16.193 -8.244 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.837 15.000 -9.069 1.00 0.00 H new ATOM 0 H3 ASP A 1 -6.324 15.536 -9.689 1.00 0.00 H new ATOM 0 HA ASP A 1 -5.897 14.079 -7.166 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -7.833 15.849 -7.436 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.567 14.639 -8.470 1.00 0.00 H new ATOM 13 N VAL A 2 -5.658 12.099 -8.681 1.00 0.00 N ATOM 14 CA VAL A 2 -5.659 10.830 -9.397 1.00 0.00 C ATOM 15 C VAL A 2 -6.271 9.720 -8.547 1.00 0.00 C ATOM 16 O VAL A 2 -5.841 8.568 -8.609 1.00 0.00 O ATOM 17 CB VAL A 2 -4.232 10.423 -9.811 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.262 9.213 -10.734 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.514 11.590 -10.471 1.00 0.00 C ATOM 0 H VAL A 2 -4.880 12.216 -8.031 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.264 10.969 -10.293 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.680 10.147 -8.912 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.244 8.943 -11.014 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.731 8.374 -10.219 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.833 9.454 -11.631 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.508 11.284 -10.757 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.064 11.901 -11.359 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.455 12.423 -9.771 1.00 0.00 H new ATOM 29 N ASN A 3 -7.276 10.076 -7.753 1.00 0.00 N ATOM 30 CA ASN A 3 -7.947 9.110 -6.890 1.00 0.00 C ATOM 31 C ASN A 3 -6.960 8.471 -5.918 1.00 0.00 C ATOM 32 O ASN A 3 -6.130 7.651 -6.310 1.00 0.00 O ATOM 33 CB ASN A 3 -8.625 8.028 -7.732 1.00 0.00 C ATOM 34 CG ASN A 3 -9.605 8.606 -8.735 1.00 0.00 C ATOM 35 OD1 ASN A 3 -9.692 9.822 -8.906 1.00 0.00 O ATOM 36 ND2 ASN A 3 -10.349 7.733 -9.404 1.00 0.00 N ATOM 0 H ASN A 3 -7.643 11.025 -7.689 1.00 0.00 H new ATOM 0 HA ASN A 3 -8.705 9.640 -6.313 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -7.865 7.453 -8.261 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -9.149 7.335 -7.074 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -11.026 8.062 -10.092 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -10.243 6.734 -9.230 1.00 0.00 H new ATOM 43 N GLU A 4 -7.057 8.853 -4.649 1.00 0.00 N ATOM 44 CA GLU A 4 -6.173 8.318 -3.619 1.00 0.00 C ATOM 45 C GLU A 4 -6.965 7.548 -2.567 1.00 0.00 C ATOM 46 O GLU A 4 -6.706 6.372 -2.316 1.00 0.00 O ATOM 47 CB GLU A 4 -5.386 9.449 -2.955 1.00 0.00 C ATOM 48 CG GLU A 4 -4.049 9.732 -3.622 1.00 0.00 C ATOM 49 CD GLU A 4 -4.170 10.699 -4.783 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.781 10.324 -5.806 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.654 11.830 -4.670 1.00 0.00 O ATOM 0 H GLU A 4 -7.739 9.531 -4.309 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.475 7.630 -4.097 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.989 10.357 -2.969 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.215 9.196 -1.909 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.358 10.140 -2.884 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.619 8.796 -3.977 1.00 0.00 H new ATOM 58 N CYS A 5 -7.933 8.221 -1.954 1.00 0.00 N ATOM 59 CA CYS A 5 -8.765 7.602 -0.929 1.00 0.00 C ATOM 60 C CYS A 5 -10.229 7.576 -1.357 1.00 0.00 C ATOM 61 O CYS A 5 -11.131 7.623 -0.521 1.00 0.00 O ATOM 62 CB CYS A 5 -8.625 8.356 0.395 1.00 0.00 C ATOM 63 SG CYS A 5 -7.046 8.061 1.255 1.00 0.00 S ATOM 0 H CYS A 5 -8.161 9.196 -2.149 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.426 6.575 -0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.729 9.424 0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.444 8.068 1.053 1.00 0.00 H new ATOM 68 N ILE A 6 -10.457 7.501 -2.664 1.00 0.00 N ATOM 69 CA ILE A 6 -11.813 7.470 -3.200 1.00 0.00 C ATOM 70 C ILE A 6 -12.207 6.055 -3.614 1.00 0.00 C ATOM 71 O ILE A 6 -13.364 5.658 -3.478 1.00 0.00 O ATOM 72 CB ILE A 6 -11.959 8.413 -4.411 1.00 0.00 C ATOM 73 CG1 ILE A 6 -13.413 8.448 -4.894 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.029 7.984 -5.537 1.00 0.00 C ATOM 75 CD1 ILE A 6 -14.005 9.839 -4.931 1.00 0.00 C ATOM 0 H ILE A 6 -9.722 7.461 -3.370 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.478 7.809 -2.406 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.678 9.419 -4.100 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.466 8.013 -5.892 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.020 7.821 -4.240 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.146 8.661 -6.383 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.997 8.014 -5.188 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.277 6.969 -5.847 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.036 9.787 -5.282 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.984 10.270 -3.930 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -13.422 10.464 -5.607 1.00 0.00 H new ATOM 87 N SER A 7 -11.238 5.299 -4.120 1.00 0.00 N ATOM 88 CA SER A 7 -11.490 3.928 -4.556 1.00 0.00 C ATOM 89 C SER A 7 -10.393 2.975 -4.078 1.00 0.00 C ATOM 90 O SER A 7 -10.363 1.809 -4.475 1.00 0.00 O ATOM 91 CB SER A 7 -11.600 3.870 -6.080 1.00 0.00 C ATOM 92 OG SER A 7 -12.621 4.732 -6.552 1.00 0.00 O ATOM 0 H SER A 7 -10.274 5.610 -4.238 1.00 0.00 H new ATOM 0 HA SER A 7 -12.432 3.608 -4.112 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.647 4.152 -6.527 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.810 2.847 -6.394 1.00 0.00 H new ATOM 0 HG SER A 7 -12.669 4.677 -7.529 1.00 0.00 H new ATOM 98 N ASN A 8 -9.497 3.468 -3.226 1.00 0.00 N ATOM 99 CA ASN A 8 -8.407 2.650 -2.702 1.00 0.00 C ATOM 100 C ASN A 8 -7.594 2.025 -3.836 1.00 0.00 C ATOM 101 O ASN A 8 -8.014 1.035 -4.436 1.00 0.00 O ATOM 102 CB ASN A 8 -8.963 1.550 -1.794 1.00 0.00 C ATOM 103 CG ASN A 8 -9.583 2.105 -0.527 1.00 0.00 C ATOM 104 OD1 ASN A 8 -10.621 2.765 -0.567 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.947 1.839 0.609 1.00 0.00 N ATOM 0 H ASN A 8 -9.505 4.429 -2.884 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.748 3.297 -2.123 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.711 0.976 -2.340 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.161 0.860 -1.531 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.317 2.186 1.494 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.089 1.288 0.596 1.00 0.00 H new ATOM 112 N PRO A 9 -6.414 2.593 -4.146 1.00 0.00 N ATOM 113 CA PRO A 9 -5.548 2.079 -5.214 1.00 0.00 C ATOM 114 C PRO A 9 -4.859 0.770 -4.837 1.00 0.00 C ATOM 115 O PRO A 9 -4.183 0.156 -5.663 1.00 0.00 O ATOM 116 CB PRO A 9 -4.515 3.191 -5.392 1.00 0.00 C ATOM 117 CG PRO A 9 -4.439 3.845 -4.057 1.00 0.00 C ATOM 118 CD PRO A 9 -5.829 3.775 -3.484 1.00 0.00 C ATOM 0 HA PRO A 9 -6.113 1.847 -6.117 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.547 2.790 -5.693 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.821 3.898 -6.163 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.724 3.334 -3.412 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.105 4.879 -4.147 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.811 3.661 -2.400 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.398 4.679 -3.700 1.00 0.00 H new ATOM 126 N CYS A 10 -5.030 0.345 -3.587 1.00 0.00 N ATOM 127 CA CYS A 10 -4.419 -0.893 -3.113 1.00 0.00 C ATOM 128 C CYS A 10 -4.831 -2.074 -3.988 1.00 0.00 C ATOM 129 O CYS A 10 -5.446 -1.895 -5.040 1.00 0.00 O ATOM 130 CB CYS A 10 -4.810 -1.162 -1.656 1.00 0.00 C ATOM 131 SG CYS A 10 -4.677 0.289 -0.559 1.00 0.00 S ATOM 0 H CYS A 10 -5.585 0.838 -2.887 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.337 -0.777 -3.174 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.836 -1.529 -1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.177 -1.958 -1.264 1.00 0.00 H new ATOM 136 N GLN A 11 -4.487 -3.281 -3.549 1.00 0.00 N ATOM 137 CA GLN A 11 -4.819 -4.491 -4.295 1.00 0.00 C ATOM 138 C GLN A 11 -5.821 -5.346 -3.530 1.00 0.00 C ATOM 139 O GLN A 11 -6.912 -5.638 -4.023 1.00 0.00 O ATOM 140 CB GLN A 11 -3.555 -5.305 -4.571 1.00 0.00 C ATOM 141 CG GLN A 11 -3.543 -5.965 -5.940 1.00 0.00 C ATOM 142 CD GLN A 11 -4.105 -7.372 -5.915 1.00 0.00 C ATOM 143 OE1 GLN A 11 -5.215 -7.601 -5.434 1.00 0.00 O ATOM 144 NE2 GLN A 11 -3.339 -8.326 -6.433 1.00 0.00 N ATOM 0 H GLN A 11 -3.979 -3.448 -2.681 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.269 -4.190 -5.241 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.686 -4.652 -4.484 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.454 -6.074 -3.805 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.123 -5.359 -6.636 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.520 -5.993 -6.317 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.425 -8.092 -6.821 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.665 -9.293 -6.442 1.00 0.00 H new ATOM 153 N ASN A 12 -5.437 -5.745 -2.326 1.00 0.00 N ATOM 154 CA ASN A 12 -6.289 -6.571 -1.482 1.00 0.00 C ATOM 155 C ASN A 12 -7.184 -5.693 -0.603 1.00 0.00 C ATOM 156 O ASN A 12 -7.616 -4.622 -1.029 1.00 0.00 O ATOM 157 CB ASN A 12 -5.422 -7.502 -0.626 1.00 0.00 C ATOM 158 CG ASN A 12 -4.393 -8.250 -1.450 1.00 0.00 C ATOM 159 OD1 ASN A 12 -3.122 -8.077 -1.107 1.00 0.00 O flip ATOM 160 ND2 ASN A 12 -4.735 -8.977 -2.382 1.00 0.00 N flip ATOM 0 H ASN A 12 -4.536 -5.509 -1.910 1.00 0.00 H new ATOM 0 HA ASN A 12 -6.936 -7.180 -2.113 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.914 -6.918 0.142 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -6.062 -8.218 -0.111 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.723 -9.081 -2.611 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.030 -9.475 -2.925 1.00 0.00 H new ATOM 167 N ASP A 13 -7.464 -6.142 0.618 1.00 0.00 N ATOM 168 CA ASP A 13 -8.306 -5.381 1.532 1.00 0.00 C ATOM 169 C ASP A 13 -7.463 -4.427 2.371 1.00 0.00 C ATOM 170 O ASP A 13 -7.516 -4.447 3.601 1.00 0.00 O ATOM 171 CB ASP A 13 -9.094 -6.327 2.441 1.00 0.00 C ATOM 172 CG ASP A 13 -10.412 -6.756 1.827 1.00 0.00 C ATOM 173 OD1 ASP A 13 -11.132 -5.883 1.298 1.00 0.00 O ATOM 174 OD2 ASP A 13 -10.723 -7.964 1.874 1.00 0.00 O ATOM 0 H ASP A 13 -7.121 -7.026 0.995 1.00 0.00 H new ATOM 0 HA ASP A 13 -9.009 -4.793 0.942 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.491 -7.210 2.652 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.284 -5.835 3.395 1.00 0.00 H new ATOM 179 N ALA A 14 -6.682 -3.592 1.693 1.00 0.00 N ATOM 180 CA ALA A 14 -5.823 -2.628 2.368 1.00 0.00 C ATOM 181 C ALA A 14 -6.470 -1.249 2.412 1.00 0.00 C ATOM 182 O ALA A 14 -7.510 -1.020 1.794 1.00 0.00 O ATOM 183 CB ALA A 14 -4.470 -2.556 1.673 1.00 0.00 C ATOM 0 H ALA A 14 -6.627 -3.564 0.675 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.678 -2.963 3.395 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.836 -1.833 2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.995 -3.537 1.698 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.609 -2.247 0.637 1.00 0.00 H new ATOM 189 N THR A 15 -5.846 -0.331 3.145 1.00 0.00 N ATOM 190 CA THR A 15 -6.359 1.027 3.268 1.00 0.00 C ATOM 191 C THR A 15 -5.463 2.014 2.526 1.00 0.00 C ATOM 192 O THR A 15 -4.406 1.646 2.016 1.00 0.00 O ATOM 193 CB THR A 15 -6.464 1.423 4.742 1.00 0.00 C ATOM 194 OG1 THR A 15 -6.670 0.281 5.554 1.00 0.00 O ATOM 195 CG2 THR A 15 -7.590 2.395 5.021 1.00 0.00 C ATOM 0 H THR A 15 -4.984 -0.505 3.662 1.00 0.00 H new ATOM 0 HA THR A 15 -7.352 1.057 2.820 1.00 0.00 H new ATOM 0 HB THR A 15 -5.518 1.910 4.979 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.733 0.554 6.493 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.609 2.634 6.084 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.434 3.308 4.446 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.540 1.944 4.734 1.00 0.00 H new ATOM 203 N CYS A 16 -5.893 3.271 2.471 1.00 0.00 N ATOM 204 CA CYS A 16 -5.130 4.309 1.790 1.00 0.00 C ATOM 205 C CYS A 16 -4.342 5.151 2.791 1.00 0.00 C ATOM 206 O CYS A 16 -4.734 5.284 3.949 1.00 0.00 O ATOM 207 CB CYS A 16 -6.062 5.206 0.974 1.00 0.00 C ATOM 208 SG CYS A 16 -7.234 6.174 1.979 1.00 0.00 S ATOM 0 H CYS A 16 -6.765 3.594 2.890 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.425 3.822 1.116 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.459 5.891 0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.625 4.587 0.275 1.00 0.00 H new ATOM 213 N LEU A 17 -3.229 5.717 2.333 1.00 0.00 N ATOM 214 CA LEU A 17 -2.386 6.545 3.187 1.00 0.00 C ATOM 215 C LEU A 17 -1.430 7.390 2.352 1.00 0.00 C ATOM 216 O LEU A 17 -0.249 7.065 2.223 1.00 0.00 O ATOM 217 CB LEU A 17 -1.595 5.671 4.162 1.00 0.00 C ATOM 218 CG LEU A 17 -0.729 6.437 5.162 1.00 0.00 C ATOM 219 CD1 LEU A 17 -1.575 6.955 6.314 1.00 0.00 C ATOM 220 CD2 LEU A 17 0.395 5.551 5.679 1.00 0.00 C ATOM 0 H LEU A 17 -2.891 5.617 1.376 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.033 7.214 3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.295 5.046 4.716 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.954 5.001 3.588 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.286 7.292 4.651 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.941 7.498 7.016 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.345 7.624 5.928 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.047 6.116 6.825 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.002 6.111 6.390 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.029 4.677 6.174 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.018 5.229 4.844 1.00 0.00 H new ATOM 232 N ASP A 18 -1.946 8.475 1.786 1.00 0.00 N ATOM 233 CA ASP A 18 -1.138 9.367 0.962 1.00 0.00 C ATOM 234 C ASP A 18 -0.963 10.722 1.640 1.00 0.00 C ATOM 235 O ASP A 18 -1.916 11.286 2.178 1.00 0.00 O ATOM 236 CB ASP A 18 -1.782 9.551 -0.412 1.00 0.00 C ATOM 237 CG ASP A 18 -0.789 10.019 -1.458 1.00 0.00 C ATOM 238 OD1 ASP A 18 0.424 9.787 -1.271 1.00 0.00 O ATOM 239 OD2 ASP A 18 -1.224 10.617 -2.465 1.00 0.00 O ATOM 0 H ASP A 18 -2.921 8.759 1.883 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.155 8.913 0.836 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.225 8.608 -0.732 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.594 10.275 -0.336 1.00 0.00 H new ATOM 244 N GLN A 19 0.260 11.240 1.608 1.00 0.00 N ATOM 245 CA GLN A 19 0.559 12.530 2.220 1.00 0.00 C ATOM 246 C GLN A 19 0.543 13.642 1.177 1.00 0.00 C ATOM 247 O GLN A 19 -0.348 14.493 1.176 1.00 0.00 O ATOM 248 CB GLN A 19 1.921 12.485 2.915 1.00 0.00 C ATOM 249 CG GLN A 19 2.030 11.396 3.969 1.00 0.00 C ATOM 250 CD GLN A 19 3.282 11.525 4.813 1.00 0.00 C ATOM 251 OE1 GLN A 19 4.331 10.972 4.479 1.00 0.00 O ATOM 252 NE2 GLN A 19 3.180 12.258 5.916 1.00 0.00 N ATOM 0 H GLN A 19 1.060 10.787 1.165 1.00 0.00 H new ATOM 0 HA GLN A 19 -0.212 12.741 2.961 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.697 12.332 2.165 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.114 13.451 3.381 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.154 11.434 4.617 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.024 10.421 3.481 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.292 12.699 6.155 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.990 12.380 6.524 1.00 0.00 H new ATOM 261 N ILE A 20 1.533 13.631 0.290 1.00 0.00 N ATOM 262 CA ILE A 20 1.631 14.640 -0.758 1.00 0.00 C ATOM 263 C ILE A 20 2.080 14.027 -2.080 1.00 0.00 C ATOM 264 O ILE A 20 1.549 14.359 -3.140 1.00 0.00 O ATOM 265 CB ILE A 20 2.609 15.765 -0.366 1.00 0.00 C ATOM 266 CG1 ILE A 20 3.959 15.176 0.053 1.00 0.00 C ATOM 267 CG2 ILE A 20 2.021 16.612 0.753 1.00 0.00 C ATOM 268 CD1 ILE A 20 4.975 16.221 0.459 1.00 0.00 C ATOM 0 H ILE A 20 2.278 12.935 0.276 1.00 0.00 H new ATOM 0 HA ILE A 20 0.633 15.062 -0.881 1.00 0.00 H new ATOM 0 HB ILE A 20 2.769 16.406 -1.233 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.804 14.489 0.885 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.363 14.590 -0.773 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.723 17.402 1.019 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.084 17.057 0.419 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.834 15.985 1.624 1.00 0.00 H new ATOM 0 HD11 ILE A 20 5.907 15.732 0.743 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.159 16.894 -0.378 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.592 16.791 1.305 1.00 0.00 H new ATOM 280 N GLY A 21 3.065 13.135 -2.014 1.00 0.00 N ATOM 281 CA GLY A 21 3.568 12.497 -3.216 1.00 0.00 C ATOM 282 C GLY A 21 3.753 10.999 -3.057 1.00 0.00 C ATOM 283 O GLY A 21 3.538 10.239 -4.001 1.00 0.00 O ATOM 0 H GLY A 21 3.523 12.844 -1.150 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.878 12.687 -4.038 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.522 12.949 -3.489 1.00 0.00 H new ATOM 287 N GLU A 22 4.157 10.573 -1.864 1.00 0.00 N ATOM 288 CA GLU A 22 4.374 9.156 -1.593 1.00 0.00 C ATOM 289 C GLU A 22 3.097 8.495 -1.083 1.00 0.00 C ATOM 290 O GLU A 22 2.543 8.898 -0.061 1.00 0.00 O ATOM 291 CB GLU A 22 5.497 8.977 -0.571 1.00 0.00 C ATOM 292 CG GLU A 22 5.815 7.522 -0.265 1.00 0.00 C ATOM 293 CD GLU A 22 7.026 7.018 -1.025 1.00 0.00 C ATOM 294 OE1 GLU A 22 8.123 7.584 -0.839 1.00 0.00 O ATOM 295 OE2 GLU A 22 6.876 6.055 -1.808 1.00 0.00 O ATOM 0 H GLU A 22 4.340 11.188 -1.071 1.00 0.00 H new ATOM 0 HA GLU A 22 4.661 8.674 -2.528 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.397 9.466 -0.943 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.219 9.482 0.354 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.989 7.409 0.805 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.952 6.905 -0.514 1.00 0.00 H new ATOM 302 N PHE A 23 2.638 7.478 -1.804 1.00 0.00 N ATOM 303 CA PHE A 23 1.427 6.757 -1.428 1.00 0.00 C ATOM 304 C PHE A 23 1.773 5.449 -0.724 1.00 0.00 C ATOM 305 O PHE A 23 2.785 4.818 -1.027 1.00 0.00 O ATOM 306 CB PHE A 23 0.574 6.474 -2.666 1.00 0.00 C ATOM 307 CG PHE A 23 -0.854 6.136 -2.347 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.178 4.926 -1.755 1.00 0.00 C ATOM 309 CD2 PHE A 23 -1.872 7.029 -2.640 1.00 0.00 C ATOM 310 CE1 PHE A 23 -2.491 4.613 -1.460 1.00 0.00 C ATOM 311 CE2 PHE A 23 -3.187 6.721 -2.348 1.00 0.00 C ATOM 312 CZ PHE A 23 -3.497 5.513 -1.757 1.00 0.00 C ATOM 0 H PHE A 23 3.087 7.134 -2.653 1.00 0.00 H new ATOM 0 HA PHE A 23 0.858 7.381 -0.739 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.595 7.347 -3.319 1.00 0.00 H new ATOM 0 HB3 PHE A 23 1.018 5.649 -3.222 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.395 4.219 -1.521 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.635 7.976 -3.102 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.731 3.667 -0.998 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.972 7.425 -2.582 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.524 5.271 -1.527 1.00 0.00 H new ATOM 322 N GLN A 24 0.926 5.045 0.218 1.00 0.00 N ATOM 323 CA GLN A 24 1.147 3.811 0.963 1.00 0.00 C ATOM 324 C GLN A 24 -0.176 3.132 1.306 1.00 0.00 C ATOM 325 O GLN A 24 -1.159 3.794 1.639 1.00 0.00 O ATOM 326 CB GLN A 24 1.932 4.100 2.244 1.00 0.00 C ATOM 327 CG GLN A 24 2.918 3.003 2.614 1.00 0.00 C ATOM 328 CD GLN A 24 3.363 3.085 4.061 1.00 0.00 C ATOM 329 OE1 GLN A 24 4.535 3.326 4.349 1.00 0.00 O ATOM 330 NE2 GLN A 24 2.427 2.882 4.981 1.00 0.00 N ATOM 0 H GLN A 24 0.082 5.553 0.483 1.00 0.00 H new ATOM 0 HA GLN A 24 1.725 3.136 0.332 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.473 5.038 2.125 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.230 4.239 3.067 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.459 2.031 2.433 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.791 3.070 1.965 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.467 2.685 4.697 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.668 2.923 5.971 1.00 0.00 H new ATOM 339 N CYS A 25 -0.188 1.804 1.224 1.00 0.00 N ATOM 340 CA CYS A 25 -1.386 1.028 1.528 1.00 0.00 C ATOM 341 C CYS A 25 -1.160 0.142 2.749 1.00 0.00 C ATOM 342 O CYS A 25 -0.135 -0.531 2.857 1.00 0.00 O ATOM 343 CB CYS A 25 -1.776 0.160 0.328 1.00 0.00 C ATOM 344 SG CYS A 25 -2.811 1.008 -0.909 1.00 0.00 S ATOM 0 H CYS A 25 0.619 1.243 0.950 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.195 1.725 1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.868 -0.196 -0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.309 -0.719 0.689 1.00 0.00 H new ATOM 349 N ILE A 26 -2.127 0.137 3.662 1.00 0.00 N ATOM 350 CA ILE A 26 -2.030 -0.678 4.867 1.00 0.00 C ATOM 351 C ILE A 26 -2.626 -2.058 4.624 1.00 0.00 C ATOM 352 O ILE A 26 -3.794 -2.183 4.261 1.00 0.00 O ATOM 353 CB ILE A 26 -2.746 -0.023 6.061 1.00 0.00 C ATOM 354 CG1 ILE A 26 -2.308 1.434 6.212 1.00 0.00 C ATOM 355 CG2 ILE A 26 -2.462 -0.804 7.335 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.835 1.592 6.522 1.00 0.00 C ATOM 0 H ILE A 26 -2.983 0.686 3.590 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.971 -0.768 5.108 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.820 -0.039 5.878 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.537 1.971 5.292 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.891 1.900 7.007 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.974 -0.331 8.173 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.820 -1.827 7.222 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.389 -0.814 7.524 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.594 2.651 6.616 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.603 1.083 7.458 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.245 1.156 5.716 1.00 0.00 H new ATOM 368 N CYS A 27 -1.815 -3.091 4.813 1.00 0.00 N ATOM 369 CA CYS A 27 -2.263 -4.461 4.596 1.00 0.00 C ATOM 370 C CYS A 27 -1.925 -5.353 5.789 1.00 0.00 C ATOM 371 O CYS A 27 -1.576 -4.865 6.863 1.00 0.00 O ATOM 372 CB CYS A 27 -1.619 -5.015 3.322 1.00 0.00 C ATOM 373 SG CYS A 27 0.187 -4.791 3.252 1.00 0.00 S ATOM 0 H CYS A 27 -0.845 -3.007 5.116 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.347 -4.454 4.484 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.847 -6.078 3.244 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.070 -4.528 2.457 1.00 0.00 H new ATOM 378 N MET A 28 -2.038 -6.664 5.589 1.00 0.00 N ATOM 379 CA MET A 28 -1.753 -7.632 6.641 1.00 0.00 C ATOM 380 C MET A 28 -0.281 -8.040 6.620 1.00 0.00 C ATOM 381 O MET A 28 0.275 -8.308 5.554 1.00 0.00 O ATOM 382 CB MET A 28 -2.635 -8.870 6.455 1.00 0.00 C ATOM 383 CG MET A 28 -2.445 -9.929 7.529 1.00 0.00 C ATOM 384 SD MET A 28 -1.468 -11.335 6.961 1.00 0.00 S ATOM 385 CE MET A 28 -0.740 -11.885 8.502 1.00 0.00 C ATOM 0 H MET A 28 -2.326 -7.080 4.703 1.00 0.00 H new ATOM 0 HA MET A 28 -1.969 -7.170 7.604 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.680 -8.561 6.444 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.423 -9.312 5.481 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.957 -9.479 8.394 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.421 -10.282 7.862 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.523 -12.952 8.442 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.184 -11.337 8.684 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.437 -11.702 9.320 1.00 0.00 H new ATOM 395 N PRO A 29 0.374 -8.101 7.799 1.00 0.00 N ATOM 396 CA PRO A 29 1.782 -8.486 7.911 1.00 0.00 C ATOM 397 C PRO A 29 2.153 -9.617 6.956 1.00 0.00 C ATOM 398 O PRO A 29 1.563 -10.695 6.994 1.00 0.00 O ATOM 399 CB PRO A 29 1.919 -8.946 9.375 1.00 0.00 C ATOM 400 CG PRO A 29 0.568 -8.757 10.002 1.00 0.00 C ATOM 401 CD PRO A 29 -0.188 -7.808 9.118 1.00 0.00 C ATOM 0 HA PRO A 29 2.448 -7.664 7.649 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.230 -9.989 9.428 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.676 -8.361 9.898 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.044 -9.709 10.086 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.662 -8.355 11.011 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.262 -7.988 9.152 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.030 -6.769 9.406 1.00 0.00 H new ATOM 409 N GLY A 30 3.127 -9.354 6.091 1.00 0.00 N ATOM 410 CA GLY A 30 3.551 -10.351 5.126 1.00 0.00 C ATOM 411 C GLY A 30 3.184 -9.967 3.705 1.00 0.00 C ATOM 412 O GLY A 30 3.718 -10.524 2.745 1.00 0.00 O ATOM 0 H GLY A 30 3.630 -8.468 6.041 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.630 -10.486 5.197 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.093 -11.309 5.371 1.00 0.00 H new ATOM 416 N TYR A 31 2.270 -9.007 3.571 1.00 0.00 N ATOM 417 CA TYR A 31 1.831 -8.541 2.263 1.00 0.00 C ATOM 418 C TYR A 31 2.708 -7.386 1.785 1.00 0.00 C ATOM 419 O TYR A 31 2.409 -6.221 2.043 1.00 0.00 O ATOM 420 CB TYR A 31 0.368 -8.093 2.326 1.00 0.00 C ATOM 421 CG TYR A 31 -0.620 -9.234 2.447 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.508 -10.176 3.463 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.666 -9.369 1.542 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.408 -11.218 3.573 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.570 -10.410 1.645 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.436 -11.330 2.661 1.00 0.00 C ATOM 427 OH TYR A 31 -3.335 -12.368 2.768 1.00 0.00 O ATOM 0 H TYR A 31 1.820 -8.538 4.357 1.00 0.00 H new ATOM 0 HA TYR A 31 1.921 -9.365 1.555 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.240 -7.423 3.176 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.136 -7.518 1.430 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.296 -10.092 4.179 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.775 -8.649 0.745 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.307 -11.941 4.369 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.377 -10.501 0.933 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.998 -12.302 2.049 1.00 0.00 H new ATOM 437 N GLU A 32 3.796 -7.717 1.097 1.00 0.00 N ATOM 438 CA GLU A 32 4.718 -6.703 0.595 1.00 0.00 C ATOM 439 C GLU A 32 4.413 -6.348 -0.857 1.00 0.00 C ATOM 440 O GLU A 32 3.483 -6.886 -1.457 1.00 0.00 O ATOM 441 CB GLU A 32 6.162 -7.195 0.718 1.00 0.00 C ATOM 442 CG GLU A 32 7.148 -6.099 1.089 1.00 0.00 C ATOM 443 CD GLU A 32 8.291 -6.608 1.946 1.00 0.00 C ATOM 444 OE1 GLU A 32 8.741 -7.750 1.717 1.00 0.00 O ATOM 445 OE2 GLU A 32 8.735 -5.864 2.845 1.00 0.00 O ATOM 0 H GLU A 32 4.061 -8.677 0.875 1.00 0.00 H new ATOM 0 HA GLU A 32 4.590 -5.805 1.199 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.206 -7.982 1.471 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.467 -7.642 -0.228 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.551 -5.655 0.179 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.622 -5.308 1.624 1.00 0.00 H new ATOM 452 N GLY A 33 5.205 -5.435 -1.413 1.00 0.00 N ATOM 453 CA GLY A 33 5.008 -5.017 -2.788 1.00 0.00 C ATOM 454 C GLY A 33 4.787 -3.522 -2.915 1.00 0.00 C ATOM 455 O GLY A 33 5.167 -2.755 -2.029 1.00 0.00 O ATOM 0 H GLY A 33 5.981 -4.977 -0.934 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.877 -5.304 -3.380 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.150 -5.544 -3.205 1.00 0.00 H new ATOM 459 N VAL A 34 4.167 -3.107 -4.015 1.00 0.00 N ATOM 460 CA VAL A 34 3.894 -1.695 -4.251 1.00 0.00 C ATOM 461 C VAL A 34 2.535 -1.302 -3.678 1.00 0.00 C ATOM 462 O VAL A 34 2.344 -0.176 -3.219 1.00 0.00 O ATOM 463 CB VAL A 34 3.926 -1.355 -5.754 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.307 -1.623 -6.332 1.00 0.00 C ATOM 465 CG2 VAL A 34 2.862 -2.143 -6.507 1.00 0.00 C ATOM 0 H VAL A 34 3.844 -3.729 -4.756 1.00 0.00 H new ATOM 0 HA VAL A 34 4.679 -1.130 -3.747 1.00 0.00 H new ATOM 0 HB VAL A 34 3.707 -0.294 -5.871 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.311 -1.377 -7.394 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.044 -1.008 -5.815 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.558 -2.676 -6.202 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.902 -1.888 -7.566 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.044 -3.211 -6.384 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.877 -1.895 -6.111 1.00 0.00 H new ATOM 475 N TYR A 35 1.599 -2.245 -3.702 1.00 0.00 N ATOM 476 CA TYR A 35 0.259 -2.009 -3.180 1.00 0.00 C ATOM 477 C TYR A 35 -0.206 -3.191 -2.336 1.00 0.00 C ATOM 478 O TYR A 35 -1.403 -3.458 -2.230 1.00 0.00 O ATOM 479 CB TYR A 35 -0.726 -1.765 -4.326 1.00 0.00 C ATOM 480 CG TYR A 35 -0.856 -0.310 -4.718 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.952 0.683 -3.751 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.884 0.069 -6.054 1.00 0.00 C ATOM 483 CE1 TYR A 35 -1.072 2.014 -4.105 1.00 0.00 C ATOM 484 CE2 TYR A 35 -1.003 1.398 -6.415 1.00 0.00 C ATOM 485 CZ TYR A 35 -1.098 2.366 -5.437 1.00 0.00 C ATOM 486 OH TYR A 35 -1.217 3.689 -5.794 1.00 0.00 O ATOM 0 H TYR A 35 1.745 -3.182 -4.078 1.00 0.00 H new ATOM 0 HA TYR A 35 0.292 -1.121 -2.548 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.407 -2.339 -5.196 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.707 -2.143 -4.037 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.933 0.411 -2.706 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.812 -0.686 -6.823 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.145 2.774 -3.341 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.022 1.677 -7.458 1.00 0.00 H new ATOM 0 HH TYR A 35 -1.218 3.765 -6.771 1.00 0.00 H new ATOM 496 N CYS A 36 0.750 -3.894 -1.736 1.00 0.00 N ATOM 497 CA CYS A 36 0.443 -5.048 -0.901 1.00 0.00 C ATOM 498 C CYS A 36 -0.270 -6.130 -1.707 1.00 0.00 C ATOM 499 O CYS A 36 -1.498 -6.188 -1.735 1.00 0.00 O ATOM 500 CB CYS A 36 -0.425 -4.628 0.286 1.00 0.00 C ATOM 501 SG CYS A 36 0.474 -3.695 1.569 1.00 0.00 S ATOM 0 H CYS A 36 1.745 -3.683 -1.813 1.00 0.00 H new ATOM 0 HA CYS A 36 1.383 -5.456 -0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.252 -4.019 -0.079 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.861 -5.519 0.738 1.00 0.00 H new ATOM 506 N GLU A 37 0.511 -6.985 -2.361 1.00 0.00 N ATOM 507 CA GLU A 37 -0.048 -8.066 -3.167 1.00 0.00 C ATOM 508 C GLU A 37 1.056 -8.943 -3.752 1.00 0.00 C ATOM 509 O GLU A 37 0.926 -9.461 -4.861 1.00 0.00 O ATOM 510 CB GLU A 37 -0.911 -7.496 -4.295 1.00 0.00 C ATOM 511 CG GLU A 37 -0.274 -6.319 -5.019 1.00 0.00 C ATOM 512 CD GLU A 37 0.202 -6.680 -6.413 1.00 0.00 C ATOM 513 OE1 GLU A 37 0.342 -7.887 -6.698 1.00 0.00 O ATOM 514 OE2 GLU A 37 0.437 -5.754 -7.218 1.00 0.00 O ATOM 0 H GLU A 37 1.530 -6.951 -2.349 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.669 -8.682 -2.517 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.118 -8.286 -5.017 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.870 -7.182 -3.883 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.995 -5.504 -5.085 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.570 -5.951 -4.435 1.00 0.00 H new ATOM 521 N ILE A 38 2.140 -9.108 -3.001 1.00 0.00 N ATOM 522 CA ILE A 38 3.262 -9.924 -3.448 1.00 0.00 C ATOM 523 C ILE A 38 3.608 -10.986 -2.407 1.00 0.00 C ATOM 524 O ILE A 38 3.053 -10.995 -1.307 1.00 0.00 O ATOM 525 CB ILE A 38 4.510 -9.057 -3.736 1.00 0.00 C ATOM 526 CG1 ILE A 38 4.271 -8.177 -4.965 1.00 0.00 C ATOM 527 CG2 ILE A 38 5.743 -9.928 -3.944 1.00 0.00 C ATOM 528 CD1 ILE A 38 3.184 -7.144 -4.768 1.00 0.00 C ATOM 0 H ILE A 38 2.265 -8.687 -2.080 1.00 0.00 H new ATOM 0 HA ILE A 38 2.958 -10.414 -4.373 1.00 0.00 H new ATOM 0 HB ILE A 38 4.687 -8.417 -2.871 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.200 -7.670 -5.224 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.008 -8.812 -5.811 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.607 -9.294 -4.145 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.927 -10.518 -3.046 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.578 -10.596 -4.790 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.070 -6.557 -5.680 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.243 -7.645 -4.539 1.00 0.00 H new ATOM 0 HD13 ILE A 38 3.454 -6.484 -3.943 1.00 0.00 H new TER 540 ILE A 38